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AlamInsightHydrogenBonding.pdf

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https://ir.library.oregonstate.edu/concern/articles/1n79h614g

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  • Solid-state ¹H magic-angle spinning (MAS) NMR was used to investigate local proton environments in anhydrous [UO₂(OH)₂] (α-UOH) and hydrated uranyl hydroxide [(UO₂)₄O(OH₆ 6·5H₂O (metaschoepite). For the metaschoepite material, proton resonances of the μ₂-OH hydroxyl and interlayer waters were resolved, with two-dimensional (2D) double-quantum (DQ) ¹H–¹H NMR correlation experiments revealing strong dipolar interactions between these different proton species. The experimental NMR results were combined with first-principles CASTEP GIPAW (gauge including projector-augmented wave) chemical shift calculations to develop correlations between hydrogen-bond strength and observed ¹H NMR chemical shifts. These NMR correlations allowed characterization of local hydrogen-bond environments in uranyl U₂₄ capsules and of changes in hydrogen bonding that occurred during thermal dehydration of metaschoepite.
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file details AlamInsightHydrogenBonding.pdf 2017-07-25 Pubblico Scaricare